Basic information
- CAS
303729-54-6- Standard SMILES
CC(C)COc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1- InChIKey
GNSRCYTXQZAXSS-AWEZNQCLSA-N- Molecular formula
- C16H21NO4
- Average molar mass
- 291.34 g/mol
Names & identifiers
- Preferred name
- (2S)-1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid
- IUPAC
- (2S)-1-[4-(2-methylpropoxy)benzoyl]pyrrolidine-2-carboxylic acid
- English name
- 1-(4-Isobutoxy-benzoyl)-pyrrolidine-2-carboxylic acid
- Molecular formula
- C16H21NO4
- Molecular weight
- 291.34
Names & synonyms
AKOS010372908(4-Isobutoxybenzoyl)prolineL-Proline, 1-[4-(2-methylpropoxy)benzoyl]-1-(4-Isobutoxy-benzoyl)-pyrrolidine-2-carboxylic acid
Database identifiers
- CAS
303729-54-6
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 374
Physicochemical properties
- Boiling point
- 492.848 · 492.848±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.199 · 1.199±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.367 · 5.367±0.10(predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers14 total
UK GREEN SCIENTIFIC CO.,LIMITED[email protected]
ETA SCIENTIFIC Co.,Ltd[email protected]
Leancare Ltd.[email protected]
Carbone Scientific CO., LTD[email protected]
FLRO-SR[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
INTRCHM-FLUR[email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ASINEX-REAG[email protected]
MATRIX[email protected]
THREEB-MED[email protected]
CHEMCOLLECT[email protected]
FWDCHEM[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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